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CHEMBLOCK-ZINC04547181

 MMsINC code: MMs00556170
Type: Ionized
Formula: C10H23N2O2+
SMILES:   O(C(=O)C(N)CCCC[NH3+])CCCC
InChI:   InChI=1/C10H22N2O2/c1-2-3-8-14-10(13)9(12)6-4-5-7-11/h9H,2-8,11-12H2,1H3/p+1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.306 g/mol  logS: -1.00655  SlogP: 0.0692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400117  Sterimol/B1: 2.38621  Sterimol/B2: 2.72425  Sterimol/B3: 3.15529
  Sterimol/B4: 7.03631  Sterimol/L: 15.9988 
 
 Surface and Volume Properties
  Accessible surface: 497.557  Positive charged surface: 419.462  Negative charged surface: 78.0947  Volume: 225
  Hydrophobic surface: 306.006  Hydrophilic surface: 191.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00556169
CHEMBLOCK-ZINC04547181